pdb2pqr 2.0.0+dfsg-2 source package in Ubuntu
Changelog
pdb2pqr (2.0.0+dfsg-2) unstable; urgency=medium
* Enable building arch independent packages separately
Closes: #806222
* Remove obsolete debian/pycompat
-- Andreas Tille <email address hidden> Thu, 26 Nov 2015 20:08:19 +0100
Upload details
- Uploaded by:
- Debian Med
- Uploaded to:
- Sid
- Original maintainer:
- Debian Med
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| pdb2pqr_2.0.0+dfsg-2.dsc | 2.1 KiB | c7ee1063168a864ab30199c3b25c05539c111c4b0f3a3fea66de80a9d1055809 |
| pdb2pqr_2.0.0+dfsg.orig.tar.xz | 1.7 MiB | 3e0dd1ff9e24cb9bedc0e2d9d9608d19ed73f60c2d69c20814012989a4fdf578 |
| pdb2pqr_2.0.0+dfsg-2.debian.tar.xz | 9.7 KiB | bcf9423e2edd617c038b54f159e8b6209cffc6f886d72fca2cb4e8419e6dc943 |
Available diffs
- diff from 2.0.0+dfsg-1 to 2.0.0+dfsg-2 (808 bytes)
No changes file available.
Binary packages built by this source
- pdb2pqr: Preparation of protein structures for electrostatics calculations
PDB2PQR is a Python software package that automates many of the common
tasks of preparing structures for continuum electrostatics calculations.
It thus provides a platform-independent utility for converting protein files
in PDB format to PQR format. These tasks include:
* Adding a limited number of missing heavy atoms to biomolecular structures
* Determining side-chain pKas
* Placing missing hydrogens
* Optimizing the protein for favorable hydrogen bonding
* Assigning charge and radius parameters from a variety of force fields
.
This package also includes PropKa, a tool to modify the protonation state of
protein structures in the Protein Data Bank (PDB) format to match a given pKa
value. It can also be used to refine NMR structures, which often yield
inaccurate pKa values for some residues.
- pdb2pqr-doc: example files accompanying pdb2pqr
Files containing protein structures tend to become large very quickly and
most users of this package will refrain from their installation, particularly
on larger clusters.
